[4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate

C36H38N2O7 — CID 171349716

About [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate

[4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate (PubChem CID 171349716) has the molecular formula C36H38N2O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate.

Molecular Properties

• Compound Name: [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate
• PubChem CID: 171349716
• Molecular Formula: C36H38N2O7
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.27
• IUPAC Name: [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate
• SMILES: [H]/N=C(\NC(=O)OCC)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(OC(=O)OCC)cc4)cc3)c2)cc1
• InChI: InChI=1S/C36H38N2O7/c1-5-41-34(39)38-33(37)27-10-16-30(17-11-27)43-23-25-8-7-9-26(22-25)24-44-31-18-12-28(13-19-31)36(3,4)29-14-20-32(21-15-29)45-35(40)42-6-2/h7-22H,5-6,23-24H2,1-4H3,(H2,37,38,39)
• InChIKey: AMLRLGOYEQQBCI-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 116.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate?

The IUPAC name of [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate (CID 171349716) is [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate.

What is the SMILES notation for [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate?

The canonical SMILES for [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate is [H]/N=C(\NC(=O)OCC)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(OC(=O)OCC)cc4)cc3)c2)cc1.

What is the InChIKey of [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate?

The InChIKey is AMLRLGOYEQQBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O7/c1-5-41-34(39)38-33(37)27-10-16-30(17-11-27)43-23-25-8-7-9-26(22-25)24-44-31-18-12-28(13-19-31)36(3,4)29-14-20-32(21-15-29)45-35(40)42-6-2/h7-22H,5-6,23-24H2,1-4H3,(H2,37,38,39).

What are the key properties of [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate?

[4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate has a molecular weight of 610.71 g/mol, XLogP of 7.78, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate is sourced from PubChem (CID 171349716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).